1-[6-[1-[3-[3-[4-[[4-[(E)-1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

C42H49F6N11O3S — CID 170639455

IUPAC1-[6-[1-[3-[3-[4-[[4-[(E)-1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCC(Cc1cccc(S(=O)N2CCC(Nc3ncc(C(F)(F)F)c(C(=C/N)/C=N/CC(F)(F)F)n3)CC2)c1)CN1CCC(c2ccc3c(N4CCC(=O)NC4=O)nn(C)c3c2)CC1
InChIInChI=1S/C42H49F6N11O3S/c1-26(24-57-13-8-28(9-14-57)29-6-7-33-35(20-29)56(2)55-38(33)59-17-12-36(60)53-40(59)61)18-27-4-3-5-32(19-27)63(62)58-15-10-31(11-16-58)52-39-51-23-34(42(46,47)48)37(54-39)30(21-49)22-50-25-41(43,44)45/h3-7,19-23,26,28,31H,8-18,24-25,49H2,1-2H3,(H,51,52,54)(H,53,60,61)/b30-21+,50-22+
InChIKeyJUWQEBVNSZUCMC-CHUKXPOCSA-N
MW901.98 g/mol
LogP6.42
Rot. Bonds13

About 1-[6-[1-[3-[3-[4-[[4-[(E)-1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

1-[6-[1-[3-[3-[4-[[4-[(E)-1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 170639455) has the molecular formula C42H49F6N11O3S and a molecular weight of 901.98 g/mol. Its IUPAC name is 1-[6-[1-[3-[3-[4-[[4-[(E)-1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[6-[1-[3-[3-[4-[[4-[(E)-1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
PubChem CID170639455
Molecular FormulaC42H49F6N11O3S
Molecular Weight901.98 g/mol
Exact Mass901.36
IUPAC Name1-[6-[1-[3-[3-[4-[[4-[(E)-1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCC(Cc1cccc(S(=O)N2CCC(Nc3ncc(C(F)(F)F)c(C(=C/N)/C=N/CC(F)(F)F)n3)CC2)c1)CN1CCC(c2ccc3c(N4CCC(=O)NC4=O)nn(C)c3c2)CC1
InChIInChI=1S/C42H49F6N11O3S/c1-26(24-57-13-8-28(9-14-57)29-6-7-33-35(20-29)56(2)55-38(33)59-17-12-36(60)53-40(59)61)18-27-4-3-5-32(19-27)63(62)58-15-10-31(11-16-58)52-39-51-23-34(42(46,47)48)37(54-39)30(21-49)22-50-25-41(43,44)45/h3-7,19-23,26,28,31H,8-18,24-25,49H2,1-2H3,(H,51,52,54)(H,53,60,61)/b30-21+,50-22+
InChIKeyJUWQEBVNSZUCMC-CHUKXPOCSA-N
XLogP6.42
TPSA166.97 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.98
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[6-[1-[3-[3-[4-[[4-[(E)-1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-[3-[3-[4-[[4-[(E)-1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[6-[1-[3-[3-[4-[[4-[(E)-1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (CID 170639455) is 1-[6-[1-[3-[3-[4-[[4-[(E)-1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[6-[1-[3-[3-[4-[[4-[(E)-1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[6-[1-[3-[3-[4-[[4-[(E)-1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is CC(Cc1cccc(S(=O)N2CCC(Nc3ncc(C(F)(F)F)c(C(=C/N)/C=N/CC(F)(F)F)n3)CC2)c1)CN1CCC(c2ccc3c(N4CCC(=O)NC4=O)nn(C)c3c2)CC1.
What is the InChIKey of 1-[6-[1-[3-[3-[4-[[4-[(E)-1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
The InChIKey is JUWQEBVNSZUCMC-CHUKXPOCSA-N. The full InChI is InChI=1S/C42H49F6N11O3S/c1-26(24-57-13-8-28(9-14-57)29-6-7-33-35(20-29)56(2)55-38(33)59-17-12-36(60)53-40(59)61)18-27-4-3-5-32(19-27)63(62)58-15-10-31(11-16-58)52-39-51-23-34(42(46,47)48)37(54-39)30(21-49)22-50-25-41(43,44)45/h3-7,19-23,26,28,31H,8-18,24-25,49H2,1-2H3,(H,51,52,54)(H,53,60,61)/b30-21+,50-22+.
What are the key properties of 1-[6-[1-[3-[3-[4-[[4-[(E)-1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
1-[6-[1-[3-[3-[4-[[4-[(E)-1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 901.98 g/mol, XLogP of 6.42, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1-[3-[3-[4-[[4-[(E)-1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 170639455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).